PVJ
Summary
| Name: | 2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid |
| Formula: | C28 H30 F N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 555.618 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-fluoro-4-{[(1R)-1-methyl-6-{[(2S)-oxan-2-yl]methoxy}-1-{2-oxo-2-[(1,3-thiazol-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 2-fluoranyl-4-[[(1~{R})-1-methyl-6-[[(2~{S})-oxan-2-yl]methoxy]-1-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2~{H}-isoquinolin-7-yl]oxy]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1CCc4c(C1(C)CC(Nc2nccs2)=O)cc(c(OCC3CCCCO3)c4)Oc5cc(c(cc5)C(O)=O)F |
| InChI | InChI | 1.03 | InChI=1S/C28H30FN3O6S/c1-28(15-25(33)32-27-30-9-11-39-27)21-14-24(38-18-5-6-20(26(34)35)22(29)13-18)23(12-17(21)7-8-31-28)37-16-19-4-2-3-10-36-19/h5-6,9,11-14,19,31H,2-4,7-8,10,15-16H2,1H3,(H,34,35)(H,30,32,33)/t19-,28+/m0/s1 |
| InChIKey | InChI | 1.03 | VYXFBZAJVWTJQP-HMILPKGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]1(CC(=O)Nc2sccn2)NCCc3cc(OC[C@@H]4CCCCO4)c(Oc5ccc(C(O)=O)c(F)c5)cc13 |
| SMILES | CACTVS | 3.385 | C[C]1(CC(=O)Nc2sccn2)NCCc3cc(OC[CH]4CCCCO4)c(Oc5ccc(C(O)=O)c(F)c5)cc13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(c2cc(c(cc2CCN1)OC[C@@H]3CCCCO3)Oc4ccc(c(c4)F)C(=O)O)CC(=O)Nc5nccs5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2cc(c(cc2CCN1)OCC3CCCCO3)Oc4ccc(c(c4)F)C(=O)O)CC(=O)Nc5nccs5 |
